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Metal oxide encapsulated nanoparticles

Sayle, D.C., Doig, J.A., Parker, S.C., Watson, G.W. (2003) Metal oxide encapsulated nanoparticles. Journal of Materials Chemistry, 13 (9). pp. 2078-2089. ISSN 09599428 (ISSN). (doi:10.1039/b306154j) (The full text of this publication is not currently available from this repository. You may be able to access a copy if URLs are provided) (KAR id:46807)

The full text of this publication is not currently available from this repository. You may be able to access a copy if URLs are provided.
Official URL:
http://www.scopus.com/inward/record.url?eid=2-s2.0...

Abstract

Atomistic computer simulation techniques have been employed to generate a model for a 25 nm3 CaO nanoparticle, encapsulated within the near surface region of an MgO lattice. We find that the 'internal' morphology of the resulting encapsulated CaO nanoparticle is 'pseudo-spherical' and exhibits {100}, {110} and {111} facets. The encapsulated nanoparticle suffers significant structural changes in comparison to the bulk parent oxide: Regions within the CaO nanoparticle are identified to suffer both tension and compression together with plane curvature. In addition a wealth of defects (isolated vacancies, interstitials and substitutionals including complex clustering) evolve within the near (1-2 atomic planes) interracial regions of the CaO nanoparticle and surrounding MgO lattice. The CaO nanoparticle is observed to lie epitaxially with respect to the host MgO lattice with CaO{100} and MgO{100} planes aligned; dislocations evolve to accommodate the +13% bulk lattice misfit associated with the system, the core structures of which are localised at regions of poor registry between the {100} planes. The CaO nanoparticle is observed to rotate by about 6° with respect to the encapsulating MgO matrix, which results in some anisotropy in structure. Comprehensive depictions of the atomistic structure and morphology of the encapsulated CaO nanoparticle and surrounding MgO lattice are presented using molecular graphical techniques.

Item Type: Article
DOI/Identification number: 10.1039/b306154j
Additional information: Unmapped bibliographic data: LA - English [Field not mapped to EPrints] J2 - J. Mater. Chem. [Field not mapped to EPrints] AD - Dept. of Environ./Ordnance Systems, Cranfield University, Royal Military College of Science, Shrivenham, Swindon, SN6 8LA, United Kingdom [Field not mapped to EPrints] AD - Department of Chemistry, University of Bath, Claverton Down, Bath, Avon, BA2 7AY, United Kingdom [Field not mapped to EPrints] AD - Department of Chemistry, Trinity College, Dublin 2, Ireland [Field not mapped to EPrints] DB - Scopus [Field not mapped to EPrints]
Uncontrolled keywords: Anisotropy, Calcium compounds, Crystal defects, Crystal lattices, Molecular graphics, Substitution reactions, Surface region, Nanostructured materials, calcium oxide, magnesium oxide, metal oxide, anisotropy, article, chemical structure, compression, computer simulation, encapsulation, molecular dynamics, nanoparticle, surface property, tension
Subjects: Q Science
Divisions: Divisions > Division of Natural Sciences > Physics and Astronomy
Depositing User: Dean Sayle
Date Deposited: 06 Mar 2015 16:34 UTC
Last Modified: 16 Nov 2021 10:19 UTC
Resource URI: https://kar.kent.ac.uk/id/eprint/46807 (The current URI for this page, for reference purposes)

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